OpenMRA DB
Summary
| Substance name | N,N'-dihexadecyl-N,N'-bis(2-hydroxyethyl)propanediamide | |
|---|---|---|
| CAS Number | 221446-54-4 | |
| Molecular weight (g/mol) | 514.8360000000004 | |
| SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C.CC(C(=O)O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | - | |
Substance information
| Substance Name | N,N'-dihexadecyl-N,N'-bis(2-hydroxyethyl)propanediamide | |
|---|---|---|
| CAS Number | 221446-54-4 | |
| SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCN(C)C.CC(C(=O)O)O | |
| Chemical Function | Anti-static agent; Softener and conditioner | |
| GHS classification | - | |
| GHS descriptions | - | |
Human Toxicity
| Mutagenicity (Ames test) | NON-Mutagenic (MODERATE reliability) | |
|---|---|---|
| Developmental Toxicity | Toxicant (LOW reliability) | |
| Carcinogenicity | NON-Carcinogen (LOW reliability) | |
| Acute Toxicity (LD50) | 1797.16 mg/kg (LOW reliability) | |
| Skin Sensitization | Sensitizer (MODERATE reliability) | |
| Skin Irritation | NON-Sensitizer (GOOD reliability) | |
| Eye Irritation | IRRITANT (MODERATE reliability) | |
| Estrogen Receptor-mediated effect | NON-active (GOOD reliability) | |
| Androgen Receptor-mediated effect | NON-active (MODERATE reliability) | |
| Thyroid Receptor Alpha effect | Inactive (GOOD reliability) | |
| Thyroid Receptor Beta effect | Inactive (GOOD reliability) | |
| GlucocorticoidReceptor | Inactive (GOOD reliability) | |
| Thyroperoxidase Inhibitory Activity | INA (GOOD reliability) | |
| Endocrine Disruptor activity screening | Inactive | |
| Cramer classification | High (Class III) | |
| Hepatotoxicity | Unknown | |
Eco Toxicity
| Fish Acute (LC50) Toxicity | 0.8517 mg/L (LOW reliability) | |
|---|---|---|
| Fathead Minnow LC50 96h (ERA) | 0.0132 mg/L (LOW reliability) | |
| Daphnia Magna LC50 48h (EPA) | 0.0038 mg/L (LOW reliability) | |
| Algae Acute (EC50) Toxicity | 1.13 mg/L (LOW reliability) | |
| Fish Chronic (NOEC) Toxicity | 0.0579 mg/L (LOW reliability) | |
| Daphnia Magna Chronic (NOEC) Toxicity | 0.0394 mg/L (LOW reliability) | |
| Algae Chronic (NOEC) Toxicity | 0.0719 mg/L (LOW reliability) | |
| Bee acute toxicity | N/A | |
| Earthworm Toxicity | -3.32 (LOW reliability) | |
| Zebrafish embryo AC50 | 8.65 ug/L (LOW reliability) | |
Physical-Chemical Property
| LogP model | 9.31 (LOW reliability) | |
|---|---|---|
| Water solubility | 0.5201 mg/L (LOW reliability) | |
| Vapour Pressure | -13.112 (LOW reliability) | |
| Melting Point | 76.39 °C (MODERATE reliability) | |
| Hydrolysis | 0.907 (LOW reliability) | |
| Henry's Law | -7.4221 log atm-m3/mole (LOW reliability) | |
| KOA model | 10.2654 log units (LOW reliability) | |
| KOC model | 4.0046 log(L/Kg) (LOW reliability) | |
Computed Properties
| BertzCT | 440.9546635134157 | |
|---|---|---|
| NumHAcceptors | 4.0 | |
| NumHDonors | 3.0 | |
| FractionCSP3 | 0.9333333333333333 | |
| NumHeteroatoms | 6.0 | |
| NumRotatableBonds | 25.0 | |
| TPSA | 89.87 | |
| MolLogP | 7.328000000000008 | |
| MolWt | 514.8360000000004 | |
| ExactMolWt | 514.470958464 | |
| HeavyAtomCount | 36.0 | |
| HeavyAtomMolWt | 452.3400000000003 | |
| NumAromaticRings | 0.0 | |
KRICT